1-benzyl-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 333845
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H27N3O5/c31-23-10-6-11-24-26(23)22(18-35-24)27(33)30-15-21(34-17-20-9-4-5-12-28-20)14-29(25(32)16-30)13-19-7-2-1-3-8-19/h1-5,7-9,12,18,21H,6,10-11,13-17H2
• InChIKey: KWNODFHRNDGWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.037965
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7477225
• LogD (pH = 7.4): 1.7557579
• Log P: 1.7558614
• 摩尔折射率: 128.7344 cm^3
• 极化性: 49.10045 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.14
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6